7BO0

Crystal structure of ene-reductase GsOYE from Galdieria sulphuraria in complex with alpha-angelica lactone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-15
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	56.820, 76.690, 86.930
Unit cell angles	90.00, 92.97, 90.00

Refinement procedure

Resolution	56.740 - 1.630
R-factor	0.238
Rwork	0.237
R-free	0.26190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s0g
RMSD bond length	0.008
RMSD bond angle	1.176
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.740	1.689
High resolution limit [Å]	1.630	1.630
Rmerge	0.042	0.312
Number of reflections	154172	17504
<I/σ(I)>	12.22
Completeness [%]	89.1
Redundancy	1.9
CC(1/2)	0.995	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M MgCl2 hexahydrate or 0.2 M CaCl2 dihydrate, 0.1 M MES pH 6.0, 20 % w/v PEG 6000